1-isocyano-4-nitrobenzene

• ChemBase ID: 37495
• Molecular Formular: C7H4N2O2
• Molecular Mass: 148.11886
• Monoisotopic Mass: 148.02727738
• SMILES: c1cc(ccc1[N+]#[C-])[N+](=O)[O-]
• Canonical SMILES: [C-]#[N+]c1ccc(cc1)[N+](=O)[O-]
• InChI: InChI=1S/C7H4N2O2/c1-8-6-2-4-7(5-3-6)9(10)11/h2-5H
• InChIKey: WQFPYEBGLBCQOY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-isocyano-4-nitrobenzene
• IUPAC Traditional name: 1-isocyano-4-nitrobenzene
• Synonyms: 1-Isocyano-4-nitrobenzene

Database IDs

• MDL Number: MFCD01937394
• PubChem SID: 161000802
• PubChem CID: 74802

CALCULATED PROPERTIES

• Acid pKa: 16.60604
• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): -0.36046636
• LogD (pH = 7.4): -0.36046636
• Log P: -0.36046636
• Molar Refractivity: 47.2641 cm^3
• Polarizability: 14.373148 Å^3
• Polar Surface Area: 50.18 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false